3-[3-cyano-N-(2-pyrrolidin-1-ylethyl)anilino]propanoic acid

C16H21N3O2 — CID 82319736

IUPAC3-[3-cyano-N-(2-pyrrolidin-1-ylethyl)anilino]propanoic acid
SMILESN#Cc1cccc(N(CCC(=O)O)CCN2CCCC2)c1
InChIInChI=1S/C16H21N3O2/c17-13-14-4-3-5-15(12-14)19(9-6-16(20)21)11-10-18-7-1-2-8-18/h3-5,12H,1-2,6-11H2,(H,20,21)
InChIKeyLHGCDQGIHDFFCY-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.94
Rot. Bonds7

About 3-[3-cyano-N-(2-pyrrolidin-1-ylethyl)anilino]propanoic acid

3-[3-cyano-N-(2-pyrrolidin-1-ylethyl)anilino]propanoic acid (PubChem CID 82319736) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[3-cyano-N-(2-pyrrolidin-1-ylethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[3-cyano-N-(2-pyrrolidin-1-ylethyl)anilino]propanoic acid
PubChem CID82319736
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-[3-cyano-N-(2-pyrrolidin-1-ylethyl)anilino]propanoic acid
SMILESN#Cc1cccc(N(CCC(=O)O)CCN2CCCC2)c1
InChIInChI=1S/C16H21N3O2/c17-13-14-4-3-5-15(12-14)19(9-6-16(20)21)11-10-18-7-1-2-8-18/h3-5,12H,1-2,6-11H2,(H,20,21)
InChIKeyLHGCDQGIHDFFCY-UHFFFAOYSA-N
XLogP1.94
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid
CID 82317487
3-[[(3-cyanophenyl)-methylcarbamoyl]-methylamino]propanoic acid
CID 62981867
4-[3-cyano-N-[2-(4-cyanophenyl)ethyl]anilino]butanoic acid
CID 70065593
3-[3-methyl-N-(2-morpholin-4-ylethyl)anilino]propanoic acid
CID 82320048
3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid
CID 117028290
3-(2-piperidin-1-ylethylamino)benzonitrile
CID 102815794
methyl 2-(3-cyano-N-propylanilino)acetate
CID 102815922
N-(3-cyanophenyl)-N-methylazepane-1-carboxamide
CID 79152194
N-(3-cyanophenyl)-2-(1,4-diazepan-1-yl)-N-methylacetamide
CID 62982489
4-[N-(2-morpholin-4-ylethyl)anilino]butanoic acid
CID 60838256
N-(3-cyanophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propanamide
CID 28745017
3-[3-[(3-cyanophenyl)methoxy]piperidin-1-yl]propanoic acid
CID 84755389

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyano-N-(2-pyrrolidin-1-ylethyl)anilino]propanoic acid?
The IUPAC name of 3-[3-cyano-N-(2-pyrrolidin-1-ylethyl)anilino]propanoic acid (CID 82319736) is 3-[3-cyano-N-(2-pyrrolidin-1-ylethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[3-cyano-N-(2-pyrrolidin-1-ylethyl)anilino]propanoic acid?
The canonical SMILES for 3-[3-cyano-N-(2-pyrrolidin-1-ylethyl)anilino]propanoic acid is N#Cc1cccc(N(CCC(=O)O)CCN2CCCC2)c1.
What is the InChIKey of 3-[3-cyano-N-(2-pyrrolidin-1-ylethyl)anilino]propanoic acid?
The InChIKey is LHGCDQGIHDFFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c17-13-14-4-3-5-15(12-14)19(9-6-16(20)21)11-10-18-7-1-2-8-18/h3-5,12H,1-2,6-11H2,(H,20,21).
What are the key properties of 3-[3-cyano-N-(2-pyrrolidin-1-ylethyl)anilino]propanoic acid?
3-[3-cyano-N-(2-pyrrolidin-1-ylethyl)anilino]propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyano-N-(2-pyrrolidin-1-ylethyl)anilino]propanoic acid is sourced from PubChem (CID 82319736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).